6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

C24H26N+ — CID 46930835

IUPAC6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESc1ccc2c(c1)CC[n+]1c(CC3CCCCC3)cc3ccccc3c1-2
InChIInChI=1S/C24H26N/c1-2-8-18(9-3-1)16-21-17-20-11-5-7-13-23(20)24-22-12-6-4-10-19(22)14-15-25(21)24/h4-7,10-13,17-18H,1-3,8-9,14-16H2/q+1
InChIKeyHEKGAZPVEMTTQK-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.47
Rot. Bonds2

About 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 46930835) has the molecular formula C24H26N+ and a molecular weight of 328.48 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID46930835
Molecular FormulaC24H26N+
Molecular Weight328.48 g/mol
Exact Mass328.21
IUPAC Name6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESc1ccc2c(c1)CC[n+]1c(CC3CCCCC3)cc3ccccc3c1-2
InChIInChI=1S/C24H26N/c1-2-8-18(9-3-1)16-21-17-20-11-5-7-13-23(20)24-22-12-6-4-10-19(22)14-15-25(21)24/h4-7,10-13,17-18H,1-3,8-9,14-16H2/q+1
InChIKeyHEKGAZPVEMTTQK-UHFFFAOYSA-N
XLogP5.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (CID 46930835) is 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is c1ccc2c(c1)CC[n+]1c(CC3CCCCC3)cc3ccccc3c1-2.
What is the InChIKey of 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is HEKGAZPVEMTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N/c1-2-8-18(9-3-1)16-21-17-20-11-5-7-13-23(20)24-22-12-6-4-10-19(22)14-15-25(21)24/h4-7,10-13,17-18H,1-3,8-9,14-16H2/q+1.
What are the key properties of 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 328.48 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 46930835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).